3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
1.0052 -0.6762 2.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 1.5506 -2.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 0.1506 -1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8287 2.0216 -1.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1549 3.4738 -0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 -0.1878 0.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 1.5098 1.4881 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7415 -1.3813 0.1464 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4150 -1.4843 0.9133 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9305 0.1040 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -2.2785 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6372 -2.6356 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 0.7077 -0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6635 -3.3822 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 0.1277 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8932 0.7514 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 1.5490 1.3591 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7474 2.4041 2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 1.0988 0.2379 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3578 0.5666 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 2.3258 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 0.0772 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4789 -0.5165 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6011 -1.8822 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6096 0.3002 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8538 -2.4312 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8623 -0.2488 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9844 -1.6145 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5688 -1.7637 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 -1.6707 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5305 0.5417 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4686 0.2815 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1094 -1.7481 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5397 -2.6686 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1846 -3.2914 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8277 -2.2645 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5542 1.7222 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2247 -4.0865 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 -3.9437 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3953 1.9974 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6905 2.4100 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4146 3.4450 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8408 2.3979 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 2.0407 3.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 1.5906 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 0.3077 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2846 -0.2611 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 1.3470 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 0.9038 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5171 -0.6680 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8529 2.8216 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7272 -2.5282 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5269 1.3659 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9488 -3.4944 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7427 0.3870 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9597 -2.0418 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 1 0 0 0 0
2 45 1 0 0 0 0
3 16 2 0 0 0 0
4 21 1 0 0 0 0
4 51 1 0 0 0 0
5 21 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
4.2 InChl
InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1
4.3 InChlKey
KEDYTOTWMPBSLG-HILJTLORSA-N
4.4 Canonical SMILES
CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O
4.5 lsomeric SMILES
C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
